3',6'-dihydroxy-4-nitro-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 287045
• Molecular Formular: C20H11NO7
• Molecular Mass: 377.30384
• Monoisotopic Mass: 377.0535517
• SMILES: O=C1OC2(c3c(Oc4c2ccc(O)c4)cc(O)cc3)c2c1c([N+](=O)[O-])ccc2
• Canonical SMILES: Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2[N+](=O)[O-])ccc(c1)O
• InChI: InChI=1S/C20H11NO7/c22-10-4-6-12-16(8-10)27-17-9-11(23)5-7-13(17)20(12)14-2-1-3-15(21(25)26)18(14)19(24)28-20/h1-9,22-23H
• InChIKey: XURQCNORMJHFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-dihydroxy-4-nitro-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 3',6'-dihydroxy-4-nitrospiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: 4-Nitrofluorescein

Database IDs

• CAS Number: 3326-35-0
• PubChem SID: 180672576
• PubChem CID: 22505861

CALCULATED PROPERTIES

• Acid pKa: 8.71901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8200665
• LogD (pH = 7.4): 3.7998698
• Log P: 3.820327
• Molar Refractivity: 97.5406 cm^3
• Polarizability: 36.344616 Å^3
• Polar Surface Area: 119.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%